CID 92780

4-isopropyl-2-cyclohexenone

Structural Information

Molecular Formula
C9H14O
SMILES
CC(C)C1CCC(=O)C=C1
InChI
InChI=1S/C9H14O/c1-7(2)8-3-5-9(10)6-4-8/h3,5,7-8H,4,6H2,1-2H3
InChIKey
AANMVENRNJYEMK-UHFFFAOYSA-N
Compound name
4-propan-2-ylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

2006
Patents

138.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 128.7
[M+Na]+ 161.093678 135.1
[M-H]- 137.097184 132.2
[M+NH4]+ 156.138283 150.6
[M+K]+ 177.067618 134.2
[M+H-H2O]+ 121.101720 123.7
[M+HCOO]- 183.102661 149.9
[M+CH3COO]- 197.118311 175.2
[M+Na-2H]- 159.079126 133.2
[M]+ 138.10391142 126.3
[M]- 138.10500858 126.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe